from ase.test import cli, require
from ase.db import connect
from ase.db.jsondb import read_json
from ase.calculators.nwchem import NWChem
require('nwchem')
cli("""ase-build O | ase-run nwchem -d nwchem_cmdline.json &&
ase-build O2 | ase-run nwchem -d nwchem_cmdline.json""")
c = connect('nwchem_cmdline.json')
dct = read_json('nwchem_cmdline.json')
for name in ['O2', 'O']:
d = c.get([('name', '=', name)])
id = d.id
e1 = d.energy
e2 = c.get_atoms(id).get_potential_energy()
e3 = NWChem.read_atoms(name).get_potential_energy()
e4 = dct[id]['energy']
assert e1 == e2 == e3 == e4
print(e1)
ae = 2 * c.get('name=O').energy - c.get('name=O2').energy
assert abs(ae - 6.6053) < 1e-4
from ase.test import cli, require
from ase.db import connect
from ase.db.jsondb import read_json
from ase.calculators.gaussian import Gaussian
require('gaussian')
cli("""\
ase-build O | ase-run gaussian -d gaussian_cmdline.json &&
ase-build O2 | ase-run gaussian -d gaussian_cmdline.json""")
c = connect('gaussian_cmdline.json')
dct = read_json('gaussian_cmdline.json')
for name in ['O2', 'O']:
d = c.get([('name', '=', name)])
id = d.id
e1 = d.energy
e2 = c.get_atoms(id).get_potential_energy()
e3 = Gaussian.read_atoms(name).get_potential_energy()
e4 = dct[id]['energy']
assert e1 == e2 == e3 == e4
print(e1)
ae = 2 * c.get('name=O').energy - c.get('name=O2').energy
assert abs(ae - 1.060) < 1e-3
